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All results from a given calculation for N2F2 ((Z)-Difluorodiazene)

using model chemistry: B1B95/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-308.936453
Energy at 298.15K-308.938553
Nuclear repulsion energy119.077135
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B1B95/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1692 1606 22.02      
2 A1 1005 954 77.99      
3 A1 387 367 0.83      
4 A2 576 547 0.00      
5 B2 1025 973 90.59      
6 B2 808 767 66.76      

Unscaled Zero Point Vibrational Energy (zpe) 2745.9 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 2606.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B1B95/6-31G*
ABC
0.66621 0.27223 0.19326

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.165 -0.548
N2 0.000 0.607 0.705
N3 0.000 -0.607 0.705
F4 0.000 -1.165 -0.548

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.37152.17062.3306
N21.37151.21452.1706
N32.17061.21451.3715
F42.33062.17061.3715

picture of (Z)-Difluorodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 N3 114.011 N2 N3 F4 114.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.203      
2 N 0.203      
3 N 0.203      
4 F -0.203      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.092 0.092
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.123 0.000 0.000
y 0.000 -21.086 0.000
z 0.000 0.000 -20.924
Traceless
 xyz
x 1.882 0.000 0.000
y 0.000 -1.062 0.000
z 0.000 0.000 -0.820
Polar
3z2-r2-1.640
x2-y21.962
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.364 0.000 0.000
y 0.000 3.418 0.000
z 0.000 0.000 2.429


<r2> (average value of r2) Å2
<r2> 54.693
(<r2>)1/2 7.395